2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid

C12H17NO4 — CID 107232541

IUPAC2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid
SMILESCOCC(NCc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C12H17NO4/c1-17-8-11(12(15)16)13-6-9-2-4-10(7-14)5-3-9/h2-5,11,13-14H,6-8H2,1H3,(H,15,16)
InChIKeyQMZLMYOTTWXTLG-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.37
Rot. Bonds7

About 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid

2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid (PubChem CID 107232541) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid
PubChem CID107232541
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid
SMILESCOCC(NCc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C12H17NO4/c1-17-8-11(12(15)16)13-6-9-2-4-10(7-14)5-3-9/h2-5,11,13-14H,6-8H2,1H3,(H,15,16)
InChIKeyQMZLMYOTTWXTLG-UHFFFAOYSA-N
XLogP0.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[(2-methoxy-1-phenylethyl)amino]methyl]phenyl]methanol
CID 103947386
3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
CID 103248296
2-[[4-(hydroxymethyl)phenyl]methylamino]butanamide
CID 107230915
3-methoxy-2-(1,2-oxazol-3-ylmethylamino)propanoic acid
CID 103259741
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077
3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230789
3-methoxy-2-(phenacylamino)propanoic acid
CID 22284590
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid
CID 175923700
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 103243312
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]propanamide
CID 107231247

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid (CID 107232541) is 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid is COCC(NCc1ccc(CO)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid?
The InChIKey is QMZLMYOTTWXTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-17-8-11(12(15)16)13-6-9-2-4-10(7-14)5-3-9/h2-5,11,13-14H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid?
2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 107232541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).